GENERAL INFO

Title: 000144271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.757145102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 1.1957 0.3947 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1941 -59.2948 -68.5043 2.3454 -0.5649 2.7170

JOB |

Energies

Energy Value Units
SCF Done: -441.757149079 Eh
Zero-point correction 0.179517 Eh
Thermal correction to Energy 0.189855 Eh
Thermal correction to Enthalpy 0.190799 Eh
Thermal correction to Gibbs Free Energy 0.142375 Eh
Sum of electronic and zero-point Energies -441.577632 Eh
Sum of electronic and thermal Energies -441.567294 Eh
Sum of electronic and thermal Enthalpies -441.566350 Eh
Sum of electronic and thermal Free Energies -441.614774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 -1.2667 0.0654 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0186 -58.7344 -69.1354 -1.8108 1.3985 -1.0414

Report data Creative Commons License
This HTML file Creative Commons License